Theoretical And Experimental Investigation Of H-1, C-13 Nmr And (N)J(C, H) Coupling Constants For 2-Substituted Derivatives Of Diphenylpyraline

Diphenylpyraline is used to medicinal chemistry. The H-1 antihistaminic agent diphenylpyraline and its 2-substituted derivatives are in general antimycobacterial potency. NMR spectroscopy has an enormous potential for investigating conformations and configurations in medicinal organic compounds. In this study, theoretical proton coupled and decoupled NMR spectra (C-13 and H-1) for 2-substituted derivatives of diphenylpyraline have been investigated using DFT/B3LYP method. Comparison between the experimental and the theoretical results indicates that the results of the density functional B3LYP method are able to provide satisfactory results for predicting NMR properties.